[4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate

C34H46O5 — CID 70399192

IUPAC[4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
SMILESC=CCCCC1CCC(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCC(C)CC)cc3)cc2)CC1
InChIInChI=1S/C34H46O5/c1-4-6-8-12-27-13-19-31(20-14-27)38-34(36)29-17-23-32(24-18-29)39-33(35)28-15-21-30(22-16-28)37-25-10-7-9-11-26(3)5-2/h4,15-18,21-24,26-27,31H,1,5-14,19-20,25H2,2-3H3
InChIKeyDORLMLNWEYKBTL-UHFFFAOYSA-N
MW534.74 g/mol
LogP8.96
Rot. Bonds16

About [4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate

[4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate (PubChem CID 70399192) has the molecular formula C34H46O5 and a molecular weight of 534.74 g/mol. Its IUPAC name is [4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate.

Molecular Properties

Compound Name[4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
PubChem CID70399192
Molecular FormulaC34H46O5
Molecular Weight534.74 g/mol
Exact Mass534.33
IUPAC Name[4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
SMILESC=CCCCC1CCC(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCC(C)CC)cc3)cc2)CC1
InChIInChI=1S/C34H46O5/c1-4-6-8-12-27-13-19-31(20-14-27)38-34(36)29-17-23-32(24-18-29)39-33(35)28-15-21-30(22-16-28)37-25-10-7-9-11-26(3)5-2/h4,15-18,21-24,26-27,31H,1,5-14,19-20,25H2,2-3H3
InChIKeyDORLMLNWEYKBTL-UHFFFAOYSA-N
XLogP8.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
CID 67912932
[4-[2-(4-hept-6-enylcyclohexyl)ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 54202486
[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate
CID 54370149
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445
(4-but-3-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948651
(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate
CID 54447815
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613
[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837
[4-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224
[4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate
CID 54142855
[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 54538599

Frequently Asked Questions

What is the IUPAC name of [4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate?
The IUPAC name of [4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate (CID 70399192) is [4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate.
What is the SMILES notation for [4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate?
The canonical SMILES for [4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate is C=CCCCC1CCC(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCC(C)CC)cc3)cc2)CC1.
What is the InChIKey of [4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate?
The InChIKey is DORLMLNWEYKBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O5/c1-4-6-8-12-27-13-19-31(20-14-27)38-34(36)29-17-23-32(24-18-29)39-33(35)28-15-21-30(22-16-28)37-25-10-7-9-11-26(3)5-2/h4,15-18,21-24,26-27,31H,1,5-14,19-20,25H2,2-3H3.
What are the key properties of [4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate?
[4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate has a molecular weight of 534.74 g/mol, XLogP of 8.96, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate is sourced from PubChem (CID 70399192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).